[
  {
    "molid": "mol5467",
    "smiles": "C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]",
        "std_free_energy": -11.38434886932373,
        "relative_population": 0.9999702960503822
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)O",
        "std_free_energy": -3.025879383087158,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)[O-]",
        "std_free_energy": -6.901536464691162,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.03999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]